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1,1-Dimethylethyl 2-[[4-(2-Pyridinyl)Phenyl]Methylene]Hydrazinecarboxylate
CAS: 198904-84-6 | C17H19N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
198904-84-6
Molecular Formula:
C17H19N3O2
Molecular Mass:
297.36 g/mol
Names and Synonyms:
1,1-Dimethylethyl 2-[[4-(2-Pyridinyl)Phenyl]Methylene]Hydrazinecarboxylate
Hydrazinecarboxylic acid, 2-[[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester
Hydrazinecarboxylic acid, [[4-(2-pyridinyl)phenyl]methylene]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(O)=NN=Cc1ccc(-c2ccccn2)cc1
InChI:
InChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.36 g/mol | CAS Common Chemistry |
| 297.358 g/mol | RDKit | |
| 297.147726848 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NN=CC=1C=CC(=CC1)C2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=PIYYEQIVVRRORO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.07 Ų | RDKit |
| LogP | 3.811600000000002 | RDKit |
| Molar Refractivity | 88.16880000000005 | RDKit |
